3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide

C29H43N5O4S — CID 163714227

IUPAC3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide
SMILESCCN(CCC(=O)NC1CCN(c2ccc(CN3CCCC3)cn2)CC1)S(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C29H43N5O4S/c1-5-34(39(36,37)29-22(2)18-26(38-4)19-23(29)3)17-12-28(35)31-25-10-15-33(16-11-25)27-9-8-24(20-30-27)21-32-13-6-7-14-32/h8-9,18-20,25H,5-7,10-17,21H2,1-4H3,(H,31,35)
InChIKeyKLYAMQZABQUCLJ-UHFFFAOYSA-N
MW557.76 g/mol
LogP3.49
Rot. Bonds11

About 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide

3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide (PubChem CID 163714227) has the molecular formula C29H43N5O4S and a molecular weight of 557.76 g/mol. Its IUPAC name is 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide
PubChem CID163714227
Molecular FormulaC29H43N5O4S
Molecular Weight557.76 g/mol
Exact Mass557.30
IUPAC Name3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide
SMILESCCN(CCC(=O)NC1CCN(c2ccc(CN3CCCC3)cn2)CC1)S(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C29H43N5O4S/c1-5-34(39(36,37)29-22(2)18-26(38-4)19-23(29)3)17-12-28(35)31-25-10-15-33(16-11-25)27-9-8-24(20-30-27)21-32-13-6-7-14-32/h8-9,18-20,25H,5-7,10-17,21H2,1-4H3,(H,31,35)
InChIKeyKLYAMQZABQUCLJ-UHFFFAOYSA-N
XLogP3.49
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597733
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide
CID 59597512
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 46175985
N-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597702
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857602
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55909347
N-ethyl-N-(3-hydroxypropyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115755468
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide
CID 59597649
N,N-diethyl-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 60754894
2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 46176159
N-ethyl-4-methoxy-2,6-dimethyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 110755758

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide?
The IUPAC name of 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide (CID 163714227) is 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide is CCN(CCC(=O)NC1CCN(c2ccc(CN3CCCC3)cn2)CC1)S(=O)(=O)c1c(C)cc(OC)cc1C.
What is the InChIKey of 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide?
The InChIKey is KLYAMQZABQUCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O4S/c1-5-34(39(36,37)29-22(2)18-26(38-4)19-23(29)3)17-12-28(35)31-25-10-15-33(16-11-25)27-9-8-24(20-30-27)21-32-13-6-7-14-32/h8-9,18-20,25H,5-7,10-17,21H2,1-4H3,(H,31,35).
What are the key properties of 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide?
3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide has a molecular weight of 557.76 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 163714227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).